16 Lattice="42.0 0.0 0.0 0.0 42.0 0.0 0.0 0.0 42.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.542418714683734 stress="-0.0012811121337477438 0.00017932796683753274 0.00025635158241533177 0.00017932796683753274 -0.0014271852620379127 -0.0001462134810883293 0.00025635158241533177 -0.0001462134810883293 -0.0013556123332295722" free_energy=-44.542418714683734 pbc="F F F" U 21.00779751 20.79505926 21.16819056 0.03911779 -0.05785043 0.14101152 U 22.70288723 22.68513451 22.29585403 -15.07456203 -6.76483792 2.03086596 U 23.94809454 21.22094491 21.23171545 4.73874741 -10.04636570 -8.06328396 U 25.68190327 22.19976863 22.43123639 4.54557150 1.07158042 1.19005904 U 20.92567976 24.37614763 20.92522852 -0.63763646 0.44782416 -0.75562349 U 22.78278197 25.56210000 22.63362859 -8.93914268 15.79169358 -6.24267328 U 23.82702941 24.07034430 21.04852473 7.82607650 7.98449600 -13.64396795 U 25.55473499 25.27059962 22.74704474 5.06486632 3.16172149 -2.16984817 U 21.11427157 20.93000218 23.71202889 -2.80619349 -2.00460615 -0.38007148 U 22.61041876 22.26735611 25.33533445 -11.06281531 9.75767526 15.98237858 U 23.74148635 21.08611608 24.03369179 8.00053550 -18.03556410 -11.06255828 U 25.37254426 22.09570885 25.28606280 4.84830003 2.45235981 3.21637824 U 20.90583543 23.66608876 23.42464893 -5.44633080 2.00470428 2.60469130 U 22.79874826 25.27290972 25.38090187 -2.83229979 3.44540163 4.99645371 U 23.86136659 24.05835534 23.74645637 10.43160485 -10.05324518 10.66850417 U 25.42051504 25.17207285 25.40315948 1.30416066 0.84501286 1.48768410